Information card for entry 4101765

Structure parameters

• Formula: C32 H28 I K N8 O6
• Calculated formula: C32 H28 I K N8 O6
• SMILES: [I-].[K]12345([O]6CC[O]2CC[O]1CC[O]3CC[O]4CC[O]5CC6)([N]#Cc1c(cc(c(c1)C#N)C#N)C#N)[N]#Cc1c(cc(c(c1)C#N)C#N)C#N
• Title of publication: Structural criteria for the design of anion receptors: the interaction of halides with electron-deficient arenes.
• Authors of publication: Berryman, Orion B.; Bryantsev, Vyacheslav S.; Stay, David P.; Johnson, Darren W.; Hay, Benjamin P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Journal issue: 1
• Pages of publication: 48 - 58
• a: 7.6669 ± 0.0012 Å
• b: 14.484 ± 0.002 Å
• c: 17.268 ± 0.003 Å
• α: 66.9 ± 0.002°
• β: 87.29 ± 0.002°
• γ: 87.172 ± 0.003°
• Cell volume: 1760.9 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No